Canonical Smiles : Cc1C(=O)Oc2Ccn3C2C(=Cc3)Coc(=O)C(C1(C)Oc(=O)C)(C)O
Inchi Key : Zvbpcoqjpaoxmi-Hwjaivrssa-N
IUPAC : [(1R,4R,5R,6R,16R)-6-Hydroxy-4,5,6-Trimethyl-3,7-Dioxo-2,8-Dioxa-13-Azatricyclo[8.5.1.013,16]Hexadec-10-En-5-Yl] Acetate
Pubchem ID : 73414
Smiles : CC(=O)OC1(C)C(C)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 367.16
Volume : 356.197
Density : 1.031
nHA : 8
nHD : 1
nRot : 2
nRing : 3
Max Ring : 15
nHet: 8
fChar : 0
nRig : 21
Flexibility : 0.095
Stereo Centers : 5
TPSA : 102.37
logS : -2.219
logP: 1.031
logD7.4 : 1.005
ABSORPTION
Caco-2 Permeability : -5.256
MDCK Permeability : 0.00009691
Pgp-inhibitor : 0.212
Pgp-substrate : 0.005
HIA : 0.616
F20% : 0.927
F30% : 0.992
DISTRIBUTION
PPB : 0.21087
VD : 0.824
BBB Penetration : 0.541
Fu : 0.809151
METABOLISM
CYP 1A2 inhibitor : 0.02
CYP 1A2 substrate : 0.076
CYP 2C19 inhibitor : 0.023
CYP 2C19 substrate : 0.477
CYP 2C9 inhibitor : 0.004
CYP 2C9 substrate : 0.055
CYP 2D6 inhibitor : 0.01
CYP 2D6 substrate : 0.202
CYP 3A4 inhibitor : 0.08
CYP 3A4 substrate : 0.47
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MEDICINAL CHEMISTRY
QED : 0.398
SAscore : 5.163
Fsp : 0.722
MCE-18 : 59.355
NPscore : 2.615
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.009
H-HT : 0.079
DILI : 0.801
AMES Toxicity : 0.017
Rat Oral Acute Toxicity : 0.39
FDAMDD : 0.528
Skin Sensitization : 0.083
Carcinogencity : 0.964
Eye Corrosion : 0.003
Eye Irritation : 0.01
Respiratory Toxicity : 0.923
Bioconcentration Factor : 0.369
IGC50 : 2.712
LC50FM : 4.525
LC50DM : 3.912
NR-AR : 0.01
NR-AR-LBD: 0.182
NR-AhR : 0.018
NR-Aromatase : 0.018
NR-ER : 0.072
NR-ER-LBD : 0.461
NR-PPAR-gamma : 0.016
SR-ARE : 0.543
SR-ATAD5 : 0.774
SR-HSE : 0.038
SR-MMP : 0.057
SR-p53 : 0.905
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 4.282
t1/2 : 0.424
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